CID 44223982

(3,5-dinitrophenyl)methyl (2s)-2-aminopropanoate hydrochloride

Structural Information

Molecular Formula
C10H11N3O6
SMILES
C[C@@H](C(=O)OCC1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])N
InChI
InChI=1S/C10H11N3O6/c1-6(11)10(14)19-5-7-2-8(12(15)16)4-9(3-7)13(17)18/h2-4,6H,5,11H2,1H3/t6-/m0/s1
InChIKey
PEXDHYJIBOUQQZ-LURJTMIESA-N
Compound name
(3,5-dinitrophenyl)methyl (2S)-2-aminopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

269.0648 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07208 155.9
[M+Na]+ 292.05402 160.4
[M-H]- 268.05752 159.0
[M+NH4]+ 287.09862 169.2
[M+K]+ 308.02796 151.7
[M+H-H2O]+ 252.06206 157.9
[M+HCOO]- 314.06300 180.4
[M+CH3COO]- 328.07865 187.9
[M+Na-2H]- 290.03947 161.5
[M]+ 269.06425 152.9
[M]- 269.06535 152.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe